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Benzyl [(5-acetyl-3-cyano-6-methylpyridin-2-yl)sulfanyl]acetate
TL;DR: Benzyl [(5-acetyl-3-cyano-6-methylpyridin-2-yl)sulfanyl]acetate (CAS 339187-58-5) is a chemical compound with molecular formula C18H16N2O3S and molecular weight 340.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
benzyl 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetate
Also Known As: BAS 07416499, benzyl 2-((5-acetyl-3-cyano-6-methylpyridin-2-yl)thio)acetate, A0441/0020398, benzyl [(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetate, benzyl [(5-acetyl-3-cyano-6-methylpyridin-2-yl)sulfanyl]acetate
| Molecular Formula | C18H16N2O3S |
|---|---|
| Molecular Weight | 340.09 g/mol |
| LogP | 2.9 |
| Topological Polar Surface Area | 105.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 7 |
| Exact Mass | 340.08817 |
| Heavy Atoms | 24 |
| Complexity | 496.0 |
Chemical Identifiers
| CAS Number | 339187-58-5 |
|---|---|
| SMILES | CC1=C(C=C(C(=N1)SCC(=O)OCC2=CC=CC=C2)C#N)C(=O)C |
| InChIKey | KPXCNJCJBSCDPD-UHFFFAOYSA-N |
Product Overview
Benzyl [(5-acetyl-3-cyano-6-methylpyridin-2-yl)sulfanyl]acetate (CAS 339187-58-5), with molecular formula C18H16N2O3S and molecular weight 340.09 g/mol. IUPAC: benzyl 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetate.
Chemical Property Profile of Benzyl [(5-acetyl-3-cyano-6-methylpyridin-2-yl)sulfanyl]acetate
Property Insights of Benzyl [(5-acetyl-3-cyano-6-methylpyridin-2-yl)sulfanyl]acetate
The XLogP value of 2.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Benzyl [(5-acetyl-3-cyano-6-methylpyridin-2-yl)sulfanyl]acetate. The TPSA of 105.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Benzyl [(5-acetyl-3-cyano-6-methylpyridin-2-yl)sulfanyl]acetate. Following Lipinski's Rule of Five, Benzyl [(5-acetyl-3-cyano-6-methylpyridin-2-yl)sulfanyl]acetate has 0 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Benzyl [(5-acetyl-3-cyano-6-methylpyridin-2-yl)sulfanyl]acetate?
The CAS number of Benzyl [(5-acetyl-3-cyano-6-methylpyridin-2-yl)sulfanyl]acetate is 339187-58-5.
What is the molecular formula of Benzyl [(5-acetyl-3-cyano-6-methylpyridin-2-yl)sulfanyl]acetate?
The molecular formula of Benzyl [(5-acetyl-3-cyano-6-methylpyridin-2-yl)sulfanyl]acetate is C18H16N2O3S.
What is the molecular weight of Benzyl [(5-acetyl-3-cyano-6-methylpyridin-2-yl)sulfanyl]acetate?
The molecular weight of Benzyl [(5-acetyl-3-cyano-6-methylpyridin-2-yl)sulfanyl]acetate is 340.09 g/mol.
Where can I buy Benzyl [(5-acetyl-3-cyano-6-methylpyridin-2-yl)sulfanyl]acetate?
You can request a quote for Benzyl [(5-acetyl-3-cyano-6-methylpyridin-2-yl)sulfanyl]acetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzyl [(5-acetyl-3-cyano-6-methylpyridin-2-yl)sulfanyl]acetate?
Yes, KEHONG BIO provides custom synthesis services for Benzyl [(5-acetyl-3-cyano-6-methylpyridin-2-yl)sulfanyl]acetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.